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Information card for entry 4114767
Preview
| Coordinates | 4114767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 Br N O |
|---|---|
| Calculated formula | C21 H16 Br N O |
| SMILES | Brc1ccc(N2C(=O)[C@H]([C@H]2c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Cu(I)/Bis(azaferrocene)-Catalyzed Enantioselective Synthesis of β-Lactams via Couplings of Alkynes with Nitrones |
| Authors of publication | Michael M.-C. Lo; Gregory C. Fu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 4572 - 4573 |
| a | 8.8016 ± 0.0005 Å |
| b | 8.8016 ± 0.0005 Å |
| c | 46.695 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3617.4 ± 0.4 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4114767.cif |
| 178918 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/47. |
4114767.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114767.cif |
| 68129 | 2012-10-17 | cif/ Adding structures of 4114767 via cif-deposit CGI script. |
4114767.cif |
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Users of the data should acknowledge the original authors of the
structural data.